REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3i1z_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK AA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 V N 1.076 120.980 119.914 -0.016 0.000 2.439 2 V HA 0.895 5.015 4.120 0.000 0.000 0.282 2 V C -0.212 175.840 176.094 -0.070 0.000 1.039 2 V CA -0.072 62.187 62.300 -0.069 0.000 0.913 2 V CB 1.109 32.866 31.823 -0.110 0.000 0.983 2 V HN 0.873 nan 8.190 nan 0.000 0.460 3 T N 5.264 119.762 114.554 -0.094 0.000 2.908 3 T HA 0.662 5.012 4.350 0.000 0.000 0.290 3 T C -0.222 174.413 174.700 -0.108 0.000 1.034 3 T CA -0.374 61.682 62.100 -0.073 0.000 1.010 3 T CB 1.750 70.592 68.868 -0.043 0.000 1.068 3 T HN 0.646 nan 8.240 nan 0.000 0.481 4 I N 3.709 124.231 120.570 -0.080 0.000 2.347 4 I HA 0.395 4.565 4.170 0.000 0.000 0.283 4 I C 0.670 176.758 176.117 -0.047 0.000 1.058 4 I CA -0.609 60.643 61.300 -0.080 0.000 1.202 4 I CB 0.120 38.087 38.000 -0.055 0.000 1.386 4 I HN 0.527 nan 8.210 nan 0.000 0.475 5 R N 4.610 125.089 120.500 -0.035 0.000 3.084 5 R HA 0.791 5.131 4.340 0.000 0.000 0.234 5 R C -1.351 174.968 176.300 0.031 0.000 1.433 5 R CA -1.012 55.084 56.100 -0.007 0.000 1.053 5 R CB 0.927 31.228 30.300 0.002 0.000 1.449 5 R HN 0.094 nan 8.270 nan 0.000 0.505 6 L N 0.134 121.402 121.223 0.076 0.000 2.334 6 L HA 0.657 4.997 4.340 0.000 0.000 0.272 6 L C -0.572 176.414 176.870 0.193 0.000 1.020 6 L CA -0.827 54.123 54.840 0.182 0.000 0.812 6 L CB 1.611 43.827 42.059 0.262 0.000 1.264 6 L HN 0.937 nan 8.230 nan 0.000 0.439 7 A N 2.887 125.834 122.820 0.212 0.000 2.483 7 A HA 0.465 4.785 4.320 0.000 0.000 0.308 7 A C -0.006 177.532 177.584 -0.077 0.000 1.291 7 A CA -0.681 51.395 52.037 0.065 0.000 0.774 7 A CB 0.251 19.308 19.000 0.094 0.000 1.134 7 A HN 0.661 nan 8.150 nan 0.000 0.471 8 R N 2.072 122.459 120.500 -0.189 0.000 2.446 8 R HA 0.088 4.428 4.340 0.000 0.000 0.314 8 R C -0.480 175.551 176.300 -0.448 0.000 1.003 8 R CA 0.408 56.247 56.100 -0.435 0.000 1.018 8 R CB 0.069 30.129 30.300 -0.400 0.000 0.945 8 R HN 0.842 nan 8.270 nan 0.000 0.419 9 H N 2.651 121.626 119.070 -0.157 0.000 3.230 9 H HA 0.094 4.650 4.556 0.000 0.000 0.259 9 H C 1.204 176.462 175.328 -0.117 0.000 1.195 9 H CA 0.435 56.420 56.048 -0.106 0.000 1.112 9 H CB 1.298 31.003 29.762 -0.095 0.000 1.638 9 H HN 0.846 nan 8.280 nan 0.000 0.624 10 G N 1.508 110.294 108.800 -0.024 0.000 2.800 10 G HA2 0.232 4.192 3.960 0.000 0.000 0.190 10 G HA3 0.232 4.192 3.960 0.000 0.000 0.190 10 G C 0.268 175.159 174.900 -0.015 0.000 1.468 10 G CA 1.227 46.337 45.100 0.016 0.000 0.840 10 G HN 0.502 nan 8.290 nan 0.000 0.588 11 A N -2.365 120.441 122.820 -0.023 0.000 2.410 11 A HA 0.579 4.899 4.320 0.000 0.000 0.300 11 A C -0.632 176.941 177.584 -0.018 0.000 1.077 11 A CA 0.039 52.064 52.037 -0.020 0.000 0.610 11 A CB 0.009 19.001 19.000 -0.013 0.000 1.371 11 A HN 0.677 nan 8.150 nan 0.000 0.510 12 K N 0.637 121.030 120.400 -0.013 0.000 2.447 12 K HA 0.301 4.621 4.320 0.000 0.000 0.281 12 K C 0.295 176.893 176.600 -0.002 0.000 1.031 12 K CA 0.760 57.042 56.287 -0.008 0.000 1.019 12 K CB 0.113 32.610 32.500 -0.006 0.000 0.918 12 K HN 0.569 nan 8.250 nan 0.000 0.476 13 K N 2.066 122.467 120.400 0.002 0.000 3.595 13 K HA -0.241 4.079 4.320 0.000 0.000 0.284 13 K C -0.429 176.177 176.600 0.010 0.000 1.150 13 K CA 1.722 58.014 56.287 0.008 0.000 1.056 13 K CB -0.993 31.511 32.500 0.006 0.000 1.354 13 K HN 0.792 nan 8.250 nan 0.000 0.448 14 R N 1.332 121.836 120.500 0.006 0.000 3.057 14 R HA 0.211 4.551 4.340 0.000 0.000 0.291 14 R C -2.334 173.974 176.300 0.013 0.000 1.394 14 R CA -1.426 54.681 56.100 0.011 0.000 1.630 14 R CB 1.229 31.538 30.300 0.014 0.000 1.268 14 R HN 0.087 nan 8.270 nan 0.000 0.621 15 P HA 0.044 nan 4.420 nan 0.000 0.271 15 P C -0.699 176.590 177.300 -0.019 0.000 1.233 15 P CA 0.036 63.095 63.100 -0.069 0.000 0.789 15 P CB 0.709 32.382 31.700 -0.046 0.000 0.951 16 F N 0.764 120.513 119.950 -0.337 0.000 2.767 16 F HA 0.329 4.856 4.527 0.000 0.000 0.341 16 F C -1.420 174.249 175.800 -0.219 0.000 1.192 16 F CA -0.790 57.102 58.000 -0.180 0.000 1.127 16 F CB 0.377 39.304 39.000 -0.121 0.000 1.388 16 F HN 0.151 nan 8.300 nan 0.000 0.574 17 Y N 2.429 122.930 120.300 0.334 0.000 2.534 17 Y HA 0.671 5.221 4.550 0.000 0.000 0.338 17 Y C 0.061 176.225 175.900 0.439 0.000 1.279 17 Y CA -0.581 57.724 58.100 0.343 0.000 1.436 17 Y CB 0.648 39.293 38.460 0.308 0.000 1.573 17 Y HN 0.476 nan 8.280 nan 0.000 0.567 18 Q N 0.570 120.664 119.800 0.490 0.000 3.737 18 Q HA 0.253 4.593 4.340 0.000 0.000 0.182 18 Q C -1.797 174.319 176.000 0.194 0.000 0.855 18 Q CA -0.244 55.767 55.803 0.347 0.000 0.781 18 Q CB 0.952 29.857 28.738 0.278 0.000 1.464 18 Q HN 0.580 nan 8.270 nan 0.000 0.462 19 V N 2.893 122.915 119.914 0.181 0.000 2.539 19 V HA 0.444 4.564 4.120 0.000 0.000 0.300 19 V C -0.686 175.398 176.094 -0.017 0.000 1.019 19 V CA 1.033 63.375 62.300 0.069 0.000 1.160 19 V CB 0.626 32.474 31.823 0.041 0.000 0.901 19 V HN 0.538 nan 8.190 nan 0.000 0.481 20 V N 6.689 126.567 119.914 -0.059 0.000 3.048 20 V HA 0.543 4.663 4.120 0.000 0.000 0.303 20 V C -0.595 175.424 176.094 -0.125 0.000 1.214 20 V CA -0.494 61.718 62.300 -0.146 0.000 0.984 20 V CB 2.682 34.312 31.823 -0.323 0.000 1.054 20 V HN 0.835 nan 8.190 nan 0.000 0.430 21 V N 5.389 125.199 119.914 -0.172 0.000 2.461 21 V HA 0.899 5.019 4.120 0.000 0.000 0.275 21 V C 0.506 176.499 176.094 -0.168 0.000 1.047 21 V CA 0.634 62.763 62.300 -0.285 0.000 0.955 21 V CB 0.665 32.094 31.823 -0.656 0.000 0.988 21 V HN 1.342 nan 8.190 nan 0.000 0.471 22 A N 3.469 126.206 122.820 -0.138 0.000 2.610 22 A HA 0.545 4.865 4.320 0.000 0.000 0.291 22 A C -0.894 176.647 177.584 -0.071 0.000 1.086 22 A CA -0.674 51.336 52.037 -0.045 0.000 0.677 22 A CB 1.362 20.414 19.000 0.086 0.000 1.278 22 A HN 0.677 nan 8.150 nan 0.000 0.414 23 D N 1.369 121.742 120.400 -0.044 0.000 2.412 23 D HA 0.132 4.772 4.640 0.000 0.000 0.257 23 D C 1.720 178.008 176.300 -0.018 0.000 1.217 23 D CA 0.925 54.904 54.000 -0.034 0.000 0.897 23 D CB 1.035 41.824 40.800 -0.018 0.000 1.132 23 D HN 0.634 nan 8.370 nan 0.000 0.493 24 S N 4.923 120.611 115.700 -0.021 0.000 2.399 24 S HA -0.334 4.136 4.470 0.000 0.000 0.235 24 S C 1.644 176.242 174.600 -0.003 0.000 1.063 24 S CA 1.314 59.507 58.200 -0.011 0.000 1.070 24 S CB -0.276 62.918 63.200 -0.011 0.000 0.904 24 S HN 0.671 nan 8.310 nan 0.000 0.456 25 R N 1.924 122.423 120.500 -0.002 0.000 2.148 25 R HA 0.202 4.542 4.340 0.000 0.000 0.223 25 R C 0.937 177.239 176.300 0.003 0.000 1.088 25 R CA 0.624 56.724 56.100 0.001 0.000 0.985 25 R CB -0.611 29.689 30.300 0.001 0.000 0.880 25 R HN 0.542 nan 8.270 nan 0.000 0.451 26 N N 0.422 119.124 118.700 0.003 0.000 2.231 26 N HA 0.113 4.853 4.740 0.000 0.000 0.223 26 N C -0.320 175.198 175.510 0.014 0.000 1.329 26 N CA 0.056 53.110 53.050 0.007 0.000 0.889 26 N CB 0.314 38.806 38.487 0.009 0.000 1.125 26 N HN 0.192 nan 8.380 nan 0.000 0.447 27 A N 0.111 122.942 122.820 0.019 0.000 2.287 27 A HA 0.175 4.496 4.320 0.000 0.000 0.273 27 A C 1.373 178.978 177.584 0.036 0.000 1.091 27 A CA -0.253 51.797 52.037 0.022 0.000 0.817 27 A CB 0.565 19.576 19.000 0.018 0.000 1.069 27 A HN 0.813 nan 8.150 nan 0.000 0.492 28 R N 0.187 120.703 120.500 0.028 0.000 2.080 28 R HA -0.110 4.230 4.340 0.000 0.000 0.236 28 R C 0.008 176.335 176.300 0.044 0.000 1.137 28 R CA 1.796 57.915 56.100 0.032 0.000 0.943 28 R CB -0.165 30.145 30.300 0.017 0.000 0.846 28 R HN 0.823 nan 8.270 nan 0.000 0.431 29 N N 0.437 119.151 118.700 0.024 0.000 2.575 29 N HA 0.110 4.850 4.740 0.000 0.000 0.275 29 N C -0.145 175.429 175.510 0.108 0.000 1.202 29 N CA 0.196 53.270 53.050 0.040 0.000 0.945 29 N CB 1.375 39.833 38.487 -0.049 0.000 1.247 29 N HN 0.266 nan 8.380 nan 0.000 0.510 30 G N -0.139 108.732 108.800 0.119 0.000 3.209 30 G HA2 0.337 4.297 3.960 0.000 0.000 0.236 30 G HA3 0.337 4.297 3.960 0.000 0.000 0.236 30 G C -0.290 174.649 174.900 0.066 0.000 1.329 30 G CA -0.726 44.420 45.100 0.076 0.000 1.015 30 G HN 0.175 nan 8.290 nan 0.000 0.571 31 R N -0.672 119.795 120.500 -0.055 0.000 2.619 31 R HA 0.235 4.575 4.340 0.000 0.000 0.268 31 R C -0.895 175.350 176.300 -0.092 0.000 0.990 31 R CA 0.535 56.513 56.100 -0.203 0.000 1.092 31 R CB -0.155 30.059 30.300 -0.143 0.000 0.935 31 R HN 0.413 nan 8.270 nan 0.000 0.415 32 F N 1.703 121.650 119.950 -0.005 0.000 2.619 32 F HA 0.387 4.914 4.527 0.000 0.000 0.308 32 F C 0.187 175.965 175.800 -0.036 0.000 1.097 32 F CA -1.301 56.681 58.000 -0.030 0.000 0.953 32 F CB 0.603 39.595 39.000 -0.013 0.000 1.287 32 F HN 0.294 nan 8.300 nan 0.000 0.446 33 I N 0.609 121.279 120.570 0.167 0.000 2.202 33 I HA -0.074 4.096 4.170 0.000 0.000 0.242 33 I C 0.269 176.524 176.117 0.230 0.000 1.091 33 I CA 1.671 63.025 61.300 0.091 0.000 1.368 33 I CB -0.065 37.844 38.000 -0.150 0.000 1.058 33 I HN 0.846 nan 8.210 nan 0.000 0.410 34 E N -0.187 120.147 120.200 0.222 0.000 2.388 34 E HA 0.312 4.662 4.350 0.000 0.000 0.281 34 E C -0.568 176.037 176.600 0.008 0.000 1.046 34 E CA -0.860 55.667 56.400 0.212 0.000 0.825 34 E CB 1.254 31.095 29.700 0.235 0.000 1.243 34 E HN -0.046 nan 8.360 nan 0.000 0.438 35 R N 0.936 121.399 120.500 -0.061 0.000 2.637 35 R HA 0.465 4.805 4.340 0.000 0.000 0.269 35 R C -0.500 175.787 176.300 -0.022 0.000 1.089 35 R CA 0.033 56.051 56.100 -0.137 0.000 1.177 35 R CB 1.381 31.602 30.300 -0.133 0.000 1.091 35 R HN 0.482 nan 8.270 nan 0.000 0.540 36 V N 1.517 121.414 119.914 -0.028 0.000 3.823 36 V HA 0.333 4.453 4.120 0.000 0.000 0.511 36 V C -0.409 175.656 176.094 -0.049 0.000 1.722 36 V CA 0.775 63.073 62.300 -0.003 0.000 2.032 36 V CB 0.193 32.038 31.823 0.037 0.000 1.128 36 V HN 1.117 nan 8.190 nan 0.000 0.581 37 G N 0.946 109.704 108.800 -0.069 0.000 2.325 37 G HA2 0.352 4.312 3.960 0.000 0.000 0.285 37 G HA3 0.352 4.312 3.960 0.000 0.000 0.285 37 G C -1.314 173.566 174.900 -0.033 0.000 1.303 37 G CA 0.014 44.995 45.100 -0.199 0.000 0.970 37 G HN 1.200 nan 8.290 nan 0.000 0.490 38 F N -2.334 117.700 119.950 0.140 0.000 2.715 38 F HA 0.933 5.460 4.527 0.000 0.000 0.318 38 F C -1.253 174.684 175.800 0.228 0.000 1.141 38 F CA -2.525 55.607 58.000 0.220 0.000 0.950 38 F CB 1.721 40.906 39.000 0.309 0.000 1.374 38 F HN 1.087 nan 8.300 nan 0.000 0.477 39 F N 2.180 122.348 119.950 0.363 0.000 2.630 39 F HA 0.505 5.032 4.527 0.000 0.000 0.325 39 F C -1.927 173.783 175.800 -0.151 0.000 1.184 39 F CA -0.884 57.184 58.000 0.113 0.000 1.011 39 F CB 1.569 40.584 39.000 0.025 0.000 1.268 39 F HN 0.669 nan 8.300 nan 0.000 0.480 40 N N 8.256 126.391 118.700 -0.942 0.000 2.564 40 N HA 0.384 5.124 4.740 0.000 0.000 0.248 40 N C -2.113 172.747 175.510 -1.085 0.000 0.986 40 N CA -2.394 49.934 53.050 -1.204 0.000 0.921 40 N CB 2.080 39.942 38.487 -1.042 0.000 1.136 40 N HN 0.398 nan 8.380 nan 0.000 0.509 41 P HA -0.099 nan 4.420 nan 0.000 0.229 41 P C 0.600 177.764 177.300 -0.227 0.000 1.150 41 P CA 0.861 63.618 63.100 -0.572 0.000 0.765 41 P CB 0.650 32.220 31.700 -0.216 0.000 0.783 42 I N -1.405 119.005 120.570 -0.267 0.000 5.215 42 I HA 0.316 4.486 4.170 0.000 0.000 0.239 42 I C 1.993 178.034 176.117 -0.126 0.000 0.740 42 I CA 0.276 61.493 61.300 -0.138 0.000 2.528 42 I CB -1.438 36.500 38.000 -0.103 0.000 1.449 42 I HN -0.024 nan 8.210 nan 0.000 0.507 43 A N 0.950 123.700 122.820 -0.116 0.000 3.925 43 A HA -0.288 4.032 4.320 0.000 0.000 0.247 43 A C 0.848 178.408 177.584 -0.040 0.000 0.630 43 A CA 2.835 54.824 52.037 -0.081 0.000 1.174 43 A CB -2.011 16.929 19.000 -0.099 0.000 1.222 43 A HN 2.171 nan 8.150 nan 0.000 0.676 44 S N -1.484 114.195 115.700 -0.034 0.000 3.832 44 S HA -0.172 4.299 4.470 0.000 0.000 0.719 44 S C -0.522 174.074 174.600 -0.006 0.000 1.382 44 S CA 1.257 59.447 58.200 -0.015 0.000 1.406 44 S CB -1.145 62.049 63.200 -0.011 0.000 0.425 44 S HN 2.222 nan 8.310 nan 0.000 0.834 45 E N 1.881 122.081 120.200 0.000 0.000 2.161 45 E HA 0.350 4.700 4.350 0.000 0.000 0.263 45 E C 0.257 176.861 176.600 0.006 0.000 1.185 45 E CA 0.453 56.856 56.400 0.006 0.000 0.938 45 E CB -0.177 29.527 29.700 0.006 0.000 1.023 45 E HN 0.692 nan 8.360 nan 0.000 0.433 46 K N 2.354 122.759 120.400 0.009 0.000 2.082 46 K HA 0.185 4.505 4.320 0.000 0.000 0.249 46 K C 0.569 177.179 176.600 0.017 0.000 0.674 46 K CA -0.593 55.700 56.287 0.011 0.000 0.532 46 K CB 0.060 32.565 32.500 0.007 0.000 1.458 46 K HN 0.106 nan 8.250 nan 0.000 0.405 47 E N 0.419 120.631 120.200 0.019 0.000 2.006 47 E HA -0.116 4.234 4.350 0.000 0.000 0.192 47 E C -0.084 176.540 176.600 0.039 0.000 0.993 47 E CA 1.609 58.025 56.400 0.027 0.000 0.808 47 E CB -0.008 29.707 29.700 0.025 0.000 0.764 47 E HN 0.456 nan 8.360 nan 0.000 0.449 48 E N -0.959 119.267 120.200 0.043 0.000 2.250 48 E HA 0.318 4.668 4.350 0.000 0.000 0.269 48 E C 0.065 176.705 176.600 0.066 0.000 1.018 48 E CA 0.114 56.557 56.400 0.072 0.000 0.873 48 E CB 1.600 31.348 29.700 0.081 0.000 1.134 48 E HN 0.100 nan 8.360 nan 0.000 0.403 49 G N 1.179 110.046 108.800 0.113 0.000 2.641 49 G HA2 0.162 4.122 3.960 0.000 0.000 0.211 49 G HA3 0.162 4.122 3.960 0.000 0.000 0.211 49 G C -0.531 174.482 174.900 0.188 0.000 1.338 49 G CA 0.186 45.346 45.100 0.099 0.000 0.572 49 G HN 0.514 nan 8.290 nan 0.000 1.023 50 T N 0.848 115.553 114.554 0.252 0.000 3.798 50 T HA 0.397 4.748 4.350 0.000 0.000 0.339 50 T C -0.578 174.154 174.700 0.054 0.000 0.967 50 T CA -0.657 61.613 62.100 0.284 0.000 1.046 50 T CB 2.475 71.486 68.868 0.238 0.000 1.092 50 T HN 0.399 nan 8.240 nan 0.000 0.465 51 R N 2.435 122.723 120.500 -0.354 0.000 2.652 51 R HA 0.784 5.124 4.340 0.000 0.000 0.271 51 R C -1.216 174.829 176.300 -0.425 0.000 1.129 51 R CA -0.529 55.203 56.100 -0.613 0.000 1.200 51 R CB 0.411 29.902 30.300 -1.348 0.000 1.146 51 R HN 0.507 nan 8.270 nan 0.000 0.581 52 L N 1.652 122.703 121.223 -0.287 0.000 4.078 52 L HA 0.048 4.388 4.340 0.000 0.000 0.259 52 L C -1.810 175.003 176.870 -0.095 0.000 1.029 52 L CA -0.085 54.657 54.840 -0.162 0.000 1.313 52 L CB 1.323 43.320 42.059 -0.102 0.000 2.018 52 L HN 0.718 nan 8.230 nan 0.000 0.667 53 D N 3.486 123.845 120.400 -0.068 0.000 2.470 53 D HA 0.311 4.951 4.640 0.000 0.000 0.226 53 D C 0.959 177.263 176.300 0.007 0.000 1.196 53 D CA -0.070 53.915 54.000 -0.024 0.000 0.979 53 D CB 0.694 41.492 40.800 -0.004 0.000 1.059 53 D HN 0.459 nan 8.370 nan 0.000 0.515 54 L N 2.367 123.590 121.223 0.000 0.000 2.551 54 L HA -0.001 4.339 4.340 0.000 0.000 0.228 54 L C 1.895 178.784 176.870 0.033 0.000 1.153 54 L CA 0.622 55.471 54.840 0.015 0.000 0.851 54 L CB -0.366 41.694 42.059 0.002 0.000 0.959 54 L HN 0.443 nan 8.230 nan 0.000 0.451 55 D N -0.798 119.620 120.400 0.030 0.000 2.110 55 D HA -0.138 4.502 4.640 0.000 0.000 0.202 55 D C 2.017 178.360 176.300 0.071 0.000 0.975 55 D CA 0.709 54.728 54.000 0.033 0.000 0.839 55 D CB -0.298 40.505 40.800 0.006 0.000 0.996 55 D HN 0.111 nan 8.370 nan 0.000 0.464 56 R N 0.582 121.133 120.500 0.085 0.000 2.081 56 R HA 0.046 4.386 4.340 0.000 0.000 0.235 56 R C 2.628 179.099 176.300 0.285 0.000 1.131 56 R CA 0.205 56.406 56.100 0.167 0.000 0.960 56 R CB -0.806 29.598 30.300 0.174 0.000 0.856 56 R HN 0.368 nan 8.270 nan 0.000 0.436 57 I N 0.661 121.351 120.570 0.200 0.000 2.052 57 I HA -0.348 3.822 4.170 0.000 0.000 0.235 57 I C 2.477 178.700 176.117 0.177 0.000 1.046 57 I CA 1.727 63.137 61.300 0.184 0.000 1.308 57 I CB -0.619 37.434 38.000 0.088 0.000 1.031 57 I HN 0.144 nan 8.210 nan 0.000 0.395 58 A N -0.008 122.883 122.820 0.118 0.000 1.927 58 A HA -0.365 3.955 4.320 0.000 0.000 0.220 58 A C 2.121 179.766 177.584 0.102 0.000 1.185 58 A CA 2.521 54.611 52.037 0.089 0.000 0.639 58 A CB -1.245 17.792 19.000 0.062 0.000 0.820 58 A HN 0.683 nan 8.150 nan 0.000 0.451 59 H N -1.989 117.096 119.070 0.025 0.000 2.265 59 H HA -0.258 4.298 4.556 0.000 0.000 0.293 59 H C 1.840 177.139 175.328 -0.048 0.000 1.089 59 H CA 2.523 58.538 56.048 -0.054 0.000 1.244 59 H CB -0.682 28.998 29.762 -0.136 0.000 1.355 59 H HN 0.638 nan 8.280 nan 0.000 0.485 60 W N -0.084 121.083 121.300 -0.221 0.000 2.321 60 W HA -0.179 4.482 4.660 0.000 0.000 0.306 60 W C 2.791 179.206 176.519 -0.175 0.000 1.217 60 W CA 1.565 58.756 57.345 -0.256 0.000 1.257 60 W CB -0.509 28.908 29.460 -0.072 0.000 1.145 60 W HN 0.079 nan 8.180 nan 0.000 0.509 61 V N 0.259 120.250 119.914 0.129 0.000 2.759 61 V HA -0.181 3.939 4.120 0.000 0.000 0.256 61 V C 2.233 178.331 176.094 0.007 0.000 1.080 61 V CA 1.865 64.204 62.300 0.065 0.000 1.101 61 V CB -1.387 30.469 31.823 0.055 0.000 0.698 61 V HN 0.383 nan 8.190 nan 0.000 0.477 62 G N -1.128 107.645 108.800 -0.045 0.000 2.430 62 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 62 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 62 G C 1.399 176.232 174.900 -0.111 0.000 1.146 62 G CA 0.340 45.401 45.100 -0.065 0.000 0.793 62 G HN 0.484 nan 8.290 nan 0.000 0.537 63 Q N 0.191 119.858 119.800 -0.221 0.000 2.466 63 Q HA 0.314 4.654 4.340 0.000 0.000 0.210 63 Q C 1.265 177.246 176.000 -0.032 0.000 0.961 63 Q CA 0.576 56.258 55.803 -0.200 0.000 0.953 63 Q CB -0.430 28.052 28.738 -0.427 0.000 1.011 63 Q HN 0.469 nan 8.270 nan 0.000 0.516 64 G N -0.794 108.004 108.800 -0.005 0.000 2.291 64 G HA2 -0.139 3.821 3.960 0.000 0.000 0.271 64 G HA3 -0.139 3.821 3.960 0.000 0.000 0.271 64 G C -0.020 174.918 174.900 0.064 0.000 1.099 64 G CA 0.065 45.182 45.100 0.028 0.000 0.919 64 G HN 0.586 nan 8.290 nan 0.000 0.496 65 A N -0.682 122.190 122.820 0.088 0.000 2.298 65 A HA 1.021 5.341 4.320 0.000 0.000 0.302 65 A C 0.972 178.580 177.584 0.041 0.000 1.177 65 A CA 0.756 52.845 52.037 0.088 0.000 0.912 65 A CB 0.930 20.015 19.000 0.142 0.000 1.331 65 A HN 1.867 nan 8.150 nan 0.000 0.504 66 T N -2.869 111.695 114.554 0.018 0.000 2.708 66 T HA 0.713 5.063 4.350 0.000 0.000 0.256 66 T C -0.736 173.961 174.700 -0.004 0.000 0.946 66 T CA -0.265 61.837 62.100 0.004 0.000 1.039 66 T CB 0.959 69.824 68.868 -0.005 0.000 1.557 66 T HN 1.628 nan 8.240 nan 0.000 0.576 67 I N 0.269 120.830 120.570 -0.014 0.000 2.744 67 I HA 0.430 4.600 4.170 0.000 0.000 0.285 67 I C -0.793 175.305 176.117 -0.031 0.000 1.530 67 I CA -0.188 61.098 61.300 -0.023 0.000 1.064 67 I CB 1.814 39.803 38.000 -0.018 0.000 1.429 67 I HN 0.807 nan 8.210 nan 0.000 0.425 68 S N 4.867 120.544 115.700 -0.038 0.000 2.560 68 S HA 0.113 4.583 4.470 0.000 0.000 0.284 68 S C 0.688 175.252 174.600 -0.061 0.000 1.327 68 S CA 0.308 58.481 58.200 -0.045 0.000 1.055 68 S CB 0.544 63.716 63.200 -0.046 0.000 0.868 68 S HN 0.722 nan 8.310 nan 0.000 0.506 69 D N 2.082 122.446 120.400 -0.061 0.000 2.234 69 D HA -0.080 4.560 4.640 0.000 0.000 0.205 69 D C 1.621 177.859 176.300 -0.103 0.000 0.962 69 D CA 0.487 54.445 54.000 -0.069 0.000 0.855 69 D CB -0.048 40.719 40.800 -0.055 0.000 0.951 69 D HN 0.316 nan 8.370 nan 0.000 0.500 70 R N 0.761 121.185 120.500 -0.128 0.000 2.153 70 R HA 0.079 4.420 4.340 0.000 0.000 0.218 70 R C 1.750 177.898 176.300 -0.254 0.000 1.072 70 R CA 0.564 56.544 56.100 -0.200 0.000 0.990 70 R CB -0.519 29.645 30.300 -0.227 0.000 0.889 70 R HN 0.149 nan 8.270 nan 0.000 0.452 71 V N 0.395 120.198 119.914 -0.186 0.000 2.255 71 V HA -0.114 4.006 4.120 0.000 0.000 0.243 71 V C 2.235 178.246 176.094 -0.138 0.000 1.038 71 V CA 1.893 64.093 62.300 -0.167 0.000 1.008 71 V CB -1.034 30.730 31.823 -0.099 0.000 0.645 71 V HN 0.441 nan 8.190 nan 0.000 0.449 72 A N -0.041 122.720 122.820 -0.099 0.000 2.131 72 A HA -0.096 4.224 4.320 0.000 0.000 0.220 72 A C 2.319 179.850 177.584 -0.089 0.000 1.158 72 A CA 1.926 53.917 52.037 -0.076 0.000 0.665 72 A CB -0.654 18.313 19.000 -0.055 0.000 0.795 72 A HN 0.598 nan 8.150 nan 0.000 0.460 73 A N -0.249 122.498 122.820 -0.121 0.000 1.898 73 A HA 0.034 4.354 4.320 0.000 0.000 0.216 73 A C 2.110 179.609 177.584 -0.142 0.000 1.181 73 A CA 1.382 53.342 52.037 -0.129 0.000 0.620 73 A CB -0.424 18.481 19.000 -0.158 0.000 0.819 73 A HN 0.482 nan 8.150 nan 0.000 0.442 74 L N -0.527 120.584 121.223 -0.188 0.000 2.095 74 L HA -0.076 4.264 4.340 0.000 0.000 0.204 74 L C 2.445 179.254 176.870 -0.101 0.000 1.080 74 L CA 0.787 55.522 54.840 -0.176 0.000 0.759 74 L CB -0.569 41.337 42.059 -0.255 0.000 0.914 74 L HN 0.341 nan 8.230 nan 0.000 0.439 75 I N 0.282 120.798 120.570 -0.089 0.000 2.118 75 I HA -0.275 3.895 4.170 0.000 0.000 0.241 75 I C 1.733 177.823 176.117 -0.046 0.000 1.070 75 I CA 1.406 62.673 61.300 -0.056 0.000 1.327 75 I CB -0.278 37.695 38.000 -0.045 0.000 1.034 75 I HN 0.105 nan 8.210 nan 0.000 0.405 76 K N 1.099 121.469 120.400 -0.050 0.000 3.129 76 K HA 0.045 4.365 4.320 0.000 0.000 0.241 76 K C 0.773 177.346 176.600 -0.044 0.000 1.239 76 K CA 0.324 56.587 56.287 -0.040 0.000 1.239 76 K CB -0.163 32.316 32.500 -0.035 0.000 1.347 76 K HN 0.168 nan 8.250 nan 0.000 0.435 77 E N -0.600 119.572 120.200 -0.047 0.000 2.555 77 E HA 0.046 4.396 4.350 0.000 0.000 0.209 77 E C -0.333 176.250 176.600 -0.028 0.000 0.847 77 E CA 0.229 56.603 56.400 -0.043 0.000 1.438 77 E CB 0.710 30.371 29.700 -0.066 0.000 1.420 77 E HN 0.085 nan 8.360 nan 0.000 0.755 78 V N 2.688 122.585 119.914 -0.027 0.000 3.110 78 V HA 0.159 4.279 4.120 0.000 0.000 0.368 78 V C -0.097 175.989 176.094 -0.013 0.000 1.332 78 V CA 0.346 62.637 62.300 -0.014 0.000 1.287 78 V CB -1.044 30.771 31.823 -0.013 0.000 1.277 78 V HN 0.231 nan 8.190 nan 0.000 0.502 79 N N 1.692 120.383 118.700 -0.015 0.000 1.241 79 N HA -0.333 4.407 4.740 0.000 0.000 0.135 79 N C 1.102 176.605 175.510 -0.012 0.000 0.723 79 N CA 2.047 55.090 53.050 -0.012 0.000 0.950 79 N CB -0.895 37.588 38.487 -0.007 0.000 1.215 79 N HN 0.531 nan 8.380 nan 0.000 0.520 80 K N -2.012 118.383 120.400 -0.009 0.000 2.159 80 K HA 0.232 4.553 4.320 0.000 0.000 0.154 80 K C 0.357 176.954 176.600 -0.005 0.000 2.479 80 K CA 0.651 56.933 56.287 -0.008 0.000 1.260 80 K CB -0.898 31.597 32.500 -0.008 0.000 2.751 80 K HN 0.384 nan 8.250 nan 0.000 0.414 81 A N 1.377 124.195 122.820 -0.004 0.000 2.275 81 A HA 0.687 5.007 4.320 0.000 0.000 0.212 81 A C 0.384 177.967 177.584 -0.002 0.000 1.201 81 A CA 0.737 52.773 52.037 -0.003 0.000 0.843 81 A CB 0.191 19.189 19.000 -0.002 0.000 0.873 81 A HN 0.408 nan 8.150 nan 0.000 0.492 82 A N 0.000 122.819 122.820 -0.002 0.000 2.254 82 A HA 0.000 4.320 4.320 0.000 0.000 0.244 82 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 82 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486